2-Isobutyl-3-thiazoline

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  • Identifiers

    CAS number
    39800-92-5

    Molecular formula
    C7H13NS

    SMILES
    CC(C)CC1N=CCS1

  • Odor profile

    Fragrance
    Green 75.22%
    Nutty 56.17%
    Vegetable 53.31%
    Roasted 47.69%
    Meaty 44.26%
    Cocoa 35.03%
    Chocolate 30.51%
    Fatty 29.42%
    Herbal 28.23%
    Sweet 27.71%

     

    Flavor
    Green 41.58%
    Roasted 32.43%
    Herbal 24.47%
    Sulfurous 22.79%
    Pepper 22.31%
    Tomato leaf 21.95%
    Green pepper 21.46%
    Syrup 21.19%
    Carrot 20.93%
    Vegetable 20.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    4.57 (weak acid)

    Molecular weight
    143.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 83.39 ˚C est.

  • Synonyms

    • 2-ISOBUTYL-3-THIAZOLINE
    • 39800-92-5
    • 2,5-dihydro-2-(2-methylpropyl)Thiazole
    • 2-Isobutyl-3-thiazolin
    • G4FR6J4WQ5
    • 2-Isobutyl-Delta3-thiazoline
    • HNGAQXOAPFFRPE-UHFFFAOYSA-N
    • DTXSID601019791
    • 2-Isobutyl-2,5-dihydro-1,3-thiazole
    • DA-27207
    • NS00121989
    • Thiazole, 2,5-dihydro-2-(2-methylpropyl)-
    • 2-(2-Methylpropyl)-2,5-dihydro-1,3-thiazole

  • Applications

    2-Isobutyl-3-thiazoline (CAS 39800-92-5) is principally used as an odorant/fragrance ingredient in perfumery and flavor applications, contributing meat- and roasted-like notes. It is also used as a synthetic intermediate or building block for other thiazoline compounds employed in fragrance and flavor chemistry. Additionally, it may be incorporated into cosmetics and personal care formulations as a fragrance ingredient, and can appear in household products with similar aromatic roles, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 342.74
    methanol 272.26
    isopropanol 410.69
    water 1.29
    ethyl acetate 483.63
    n-propanol 400.52
    acetone 984.91
    n-butanol 423.8
    acetonitrile 422.15
    DMF 758.4
    toluene 507.96
    isobutanol 403.84
    1,4-dioxane 880.65
    methyl acetate 515.73
    THF 1671.98
    2-butanone 720.03
    n-pentanol 300.21
    sec-butanol 403.1
    n-hexane 128.98
    ethylene glycol 151.99
    NMP 953.12
    cyclohexane 287.91
    DMSO 1181.9
    n-butyl acetate 566.74
    n-octanol 367.4
    chloroform 1910.98
    n-propyl acetate 337.82
    acetic acid 481.81
    dichloromethane 1319.53
    cyclohexanone 1212.27
    propylene glycol 295.69
    isopropyl acetate 392.67
    DMAc 572.72
    2-ethoxyethanol 333.43
    isopentanol 402.35
    n-heptane 171.81
    ethyl formate 320.95
    1,2-dichloroethane 832.71
    n-hexanol 594.17
    2-methoxyethanol 504.42
    isobutyl acetate 302.45
    tetrachloromethane 389.78
    n-pentyl acetate 363.22
    transcutol 1117.39
    n-heptanol 303.05
    ethylbenzene 234.5
    MIBK 468.85
    2-propoxyethanol 663.75
    tert-butanol 588.29
    MTBE 518.24
    2-butoxyethanol 397.73
    propionic acid 452.98
    o-xylene 313.54
    formic acid 102.84
    diethyl ether 423.08
    m-xylene 386.77
    p-xylene 304.76
    chlorobenzene 752.84
    dimethyl carbonate 235.37
    n-octane 69.54
    formamide 118.13
    cyclopentanone 1537.12
    2-pentanone 666.85
    anisole 417.12
    cyclopentyl methyl ether 905.79
    gamma-butyrolactone 1328.37
    1-methoxy-2-propanol 549.29
    pyridine 845.36
    3-pentanone 506.86
    furfural 1102.45
    n-dodecane 64.22
    diethylene glycol 478.27
    diisopropyl ether 222.67
    tert-amyl alcohol 438.61
    acetylacetone 747.35
    n-hexadecane 74.74
    acetophenone 430.65
    methyl propionate 437.26
    isopentyl acetate 519.54
    trichloroethylene 1633.13
    n-nonanol 302.64
    cyclohexanol 640.46
    benzyl alcohol 361.31
    2-ethylhexanol 380.23
    isooctanol 249.97
    dipropyl ether 425.56
    1,2-dichlorobenzene 681.9
    ethyl lactate 236.38
    propylene carbonate 783.24
    n-methylformamide 319.21
    2-pentanol 366.76
    n-pentane 135.13
    1-propoxy-2-propanol 570.47
    1-methoxy-2-propyl acetate 570.83
    2-(2-methoxypropoxy) propanol 409.44
    mesitylene 261.71
    ε-caprolactone 842.64
    p-cymene 230.92
    epichlorohydrin 1121.09
    1,1,1-trichloroethane 1125.39
    2-aminoethanol 246.55
    morpholine-4-carbaldehyde 839.45
    sulfolane 1848.76
    2,2,4-trimethylpentane 83.89
    2-methyltetrahydrofuran 1113.05
    n-hexyl acetate 590.34
    isooctane 76.43
    2-(2-butoxyethoxy)ethanol 542.48
    sec-butyl acetate 269.38
    tert-butyl acetate 488.82
    decalin 124.78
    glycerin 370.1
    diglyme 845.29
    acrylic acid 430.5
    isopropyl myristate 264.72
    n-butyric acid 619.31
    acetyl acetate 401.23
    di(2-ethylhexyl) phthalate 239.96
    ethyl propionate 296.43
    nitromethane 659.24
    1,2-diethoxyethane 419.1
    benzonitrile 564.52
    trioctyl phosphate 204.86
    1-bromopropane 637.14
    gamma-valerolactone 1313.37
    n-decanol 235.52
    triethyl phosphate 213.51
    4-methyl-2-pentanol 247.97
    propionitrile 432.63
    vinylene carbonate 681.93
    1,1,2-trichlorotrifluoroethane 889.91
    DMS 405.34
    cumene 184.19
    2-octanol 245.97
    2-hexanone 458.47
    octyl acetate 335.06
    limonene 384.1
    1,2-dimethoxyethane 551.65
    ethyl orthosilicate 203.32
    tributyl phosphate 222.37
    diacetone alcohol 568.09
    N,N-dimethylaniline 291.66
    acrylonitrile 483.61
    aniline 511.49
    1,3-propanediol 308.81
    bromobenzene 858.23
    dibromomethane 1072.67
    1,1,2,2-tetrachloroethane 1426.18
    2-methyl-cyclohexyl acetate 400.12
    tetrabutyl urea 277.79
    diisobutyl methanol 238.93
    2-phenylethanol 453.67
    styrene 300.18
    dioctyl adipate 342.06
    dimethyl sulfate 427.69
    ethyl butyrate 370.25
    methyl lactate 328.65
    butyl lactate 339.44
    diethyl carbonate 250.43
    propanediol butyl ether 509.64
    triethyl orthoformate 296.26
    p-tert-butyltoluene 236.96
    methyl 4-tert-butylbenzoate 441.26
    morpholine 842.31
    tert-butylamine 387.42
    n-dodecanol 191.35
    dimethoxymethane 468.91
    ethylene carbonate 557.96
    cyrene 428.27
    2-ethoxyethyl acetate 425.94
    2-ethylhexyl acetate 427.91
    1,2,4-trichlorobenzene 840.03
    4-methylpyridine 818.65
    dibutyl ether 358.73
    2,6-dimethyl-4-heptanol 238.93
    DEF 508.68
    dimethyl isosorbide 687.62
    tetrachloroethylene 846.53
    eugenol 411.87
    triacetin 533.07
    span 80 475.16
    1,4-butanediol 177.45
    1,1-dichloroethane 1019.36
    2-methyl-1-pentanol 280.25
    methyl formate 312.97
    2-methyl-1-butanol 381.96
    n-decane 100.58
    butyronitrile 474.82
    3,7-dimethyl-1-octanol 331.47
    1-chlorooctane 328.49
    1-chlorotetradecane 150.77
    n-nonane 105.44
    undecane 77.45
    tert-butylcyclohexane 115.55
    cyclooctane 128.34
    cyclopentanol 694.63
    tetrahydropyran 1000.41
    tert-amyl methyl ether 403.16
    2,5,8-trioxanonane 589.33
    1-hexene 290.72
    2-isopropoxyethanol 306.69
    2,2,2-trifluoroethanol 208.01
    methyl butyrate 383.49

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction